4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one

C36H43ClN4O5 — CID 58437602

IUPAC4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4=O)CC3)nc1)C(=O)C2
InChIInChI=1S/C36H43ClN4O5/c1-23(2)46-32-19-30-26(17-31(32)44-4)18-34(42)41(36(30)25-7-9-27(37)10-8-25)29-13-14-33(38-20-29)39(3)21-24-5-11-28(12-6-24)40-15-16-45-22-35(40)43/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3/t24?,28?,36-/m0/s1
InChIKeyVPNABSXYPBSXQS-ZUWXBNTRSA-N
MW647.22 g/mol
LogP6.06
Rot. Bonds9

About 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one

4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one (PubChem CID 58437602) has the molecular formula C36H43ClN4O5 and a molecular weight of 647.22 g/mol. Its IUPAC name is 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
PubChem CID58437602
Molecular FormulaC36H43ClN4O5
Molecular Weight647.22 g/mol
Exact Mass646.29
IUPAC Name4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4=O)CC3)nc1)C(=O)C2
InChIInChI=1S/C36H43ClN4O5/c1-23(2)46-32-19-30-26(17-31(32)44-4)18-34(42)41(36(30)25-7-9-27(37)10-8-25)29-13-14-33(38-20-29)39(3)21-24-5-11-28(12-6-24)40-15-16-45-22-35(40)43/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3/t24?,28?,36-/m0/s1
InChIKeyVPNABSXYPBSXQS-ZUWXBNTRSA-N
XLogP6.06
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one?
The IUPAC name of 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one (CID 58437602) is 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one?
The canonical SMILES for 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4=O)CC3)nc1)C(=O)C2.
What is the InChIKey of 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one?
The InChIKey is VPNABSXYPBSXQS-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H43ClN4O5/c1-23(2)46-32-19-30-26(17-31(32)44-4)18-34(42)41(36(30)25-7-9-27(37)10-8-25)29-13-14-33(38-20-29)39(3)21-24-5-11-28(12-6-24)40-15-16-45-22-35(40)43/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3/t24?,28?,36-/m0/s1.
What are the key properties of 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one?
4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one has a molecular weight of 647.22 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one is sourced from PubChem (CID 58437602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).